United States

Learning the underlying distribution of molecular graphs and generating high-fidelity samples is a fundamental research problem in drug discovery and material science. However, accurately modeling distribution and rapidly generating novel molecular graphs remain crucial and challenging goals. To accomplish these goals, we propose a novel Conditional Diffusion model based on discrete Graph Structures (CDGS) for molecular graph generation. Specifically, we construct a forward graph diffusion process on both graph structures and inherent features through stochastic differential equations (SDE) and derive discrete graph structures as the condition for reverse generative processes. We present a specialized hybrid graph noise prediction model that extracts the global context and the local node-edge dependency from intermediate graph states. We further utilize ordinary differential equation (ODE) solvers for efficient graph sampling, based on the semi-linear structure of the probability flow ODE. We also combine the solvers with gradient guidance from the molecule property predictor for similarity-constrained molecule optimization. Experiments on diverse datasets validate the effectiveness of our framework. Particularly, the proposed method still generates high-quality molecular graphs in a limited number of steps.

AAAI 2023

Conditional Diffusion Based on Discrete Graph Structures for Molecular Graph Generation

graph-based machine learning

deep generative models

graph neural network

The purpose of the AAAI conference series is to promote research in Artificial Intelligence (AI) and foster scientific exchange between researchers, practitioners, scientists, students, and engineers across the entirety of AI and its affiliated disciplines. AAAI-23 is the Thirty-Seventh AAAI Conference on Artificial Intelligence. The theme of this conference is to create collaborative bridges within and beyond AI. Like previous AAAI conferences, AAAI-23 will feature technical paper presentations, special tracks, invited speakers, workshops, tutorials, poster sessions, senior member presentations, competitions, and exhibit programs, and two new activities: a Bridge Program and a Lab Program. Many of these activities are tailored to the theme of bridges and all are selected according to the highest standards, with additional programs for students and young researchers. 
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The purpose of the AAAI conference series is to promote research in Artificial Intelligence (AI) and foster scientific exchange between researchers, practitioners, scientists, students, and engineers across the entirety of AI and its affiliated disciplines.

poster

Hedonic games model cooperative games where agents desire to form coalitions, and only care about the composition of the coalitions of which they are members. Focusing on various classes of dichotomous hedonic games, where each agent either approves or disapproves a given coalition, we propose the random extension, where players have an independent participation probability. We initiate the research on the computational complexity of computing the probability that coalitions and partitions are optimal or stable. While some cases admit efficient algorithms (e.g., agents approve only few coalitions), they become computationally hard (#P-hard) in their complementary scenario. We then investigate the distribution of coalitions in perfect partitions and their performance in majority games, where an agent approves coalitions in which the agent is friends with the majority of its members. When friendships independently form with a constant probability, we prove that the number of coalitions of size 3 converges in distribution to a Poisson random variable.

Complexity of Probabilistic Inference in Random Dichotomous Hedonic Games

Analyzing the inner mechanisms of deep neural networks is a fundamental task in machine learning. Existing work provides limited analysis or it depends on local theories, such as fixed-point analysis. In contrast, we propose to analyze trained neural networks using an operator theoretic approach which is rooted in Koopman theory, the Koopman Analysis of Neural Networks (KANN). Key to our method is the Koopman operator, which is a linear object that globally represents the dominant behavior of the network dynamics. The linearity of the Koopman operator facilitates analysis via its eigenvectors and eigenvalues. Our method reveals that the latter eigendecomposition holds semantic information related to the neural network inner workings. For instance,  the eigenvectors highlight positive and negative n-grams in the sentiments analysis task; similarly, the eigenvectors capture the salient features of healthy heart beat signals in the ECG classification problem.

An Operator Theoretic Approach for Analyzing Sequence Neural Networks

ImageNet pre-training has enabled state-of-the-art results on many tasks. In spite of its recognized contribution to generalization, we observed in this study that ImageNet pre-training also transfers adversarial non-robustness from pre-trained model into fine-tuned model in the downstream classification tasks. We first conducted experiments on various datasets and network backbones to uncover the adversarial non-robustness in fine-tuned model. Further analysis was conducted on examining the learned knowledge of fine-tuned model and standard model, and revealed that the reason leading to the non-robustness is the non-robust features transferred from ImageNet pre-trained model. Finally, we analyzed the preference for feature learning of the pre-trained model, explored the factors influencing robustness, and introduced a simple robust ImageNet pre-training solution. Our code is available at https://github.com/jiamingzhang94/ImageNet-Pretraining-transfers-non-robustness.

ImageNet Pre-training also Transfers Non-robustness

Doubly stochastic matrix plays an essential role in several areas such as statistics and machine learning. In this paper we consider the optimal approximation of an $n \times n$ matrix $A$ in the set of doubly stochastic matrices. A structured BFGS method is proposed to solve the dual of the primal problem. The resulting algorithm builds curvature information into the diagonal components of the true Hessian, so that it takes only additional $O(n)$ cost to obtain the descent direction based on the gradient information without having to explicitly store the inverse Hessian approximation. The cost is substantially fewer than $O(n^2)$ arithmetic operations of the classical BFGS algorithm. Meanwhile, a Newton-based line search method is presented for finding a suitable step size, which in practice uses the existing knowledge and takes only one iteration. The global convergence of our algorithm is established. We verify the advantages of our approach on both synthetic data and real data sets. The experimental results demonstrate that our algorithm outperforms the state-of-the-art solvers and enjoys outstanding scalability.

Structured BFGS Method for Optimal Doubly Stochastic Matrix Approximation

We study the problem of synthesizing immersive 3D indoor scenes from one or a few images. Our aim is to generate high-resolution images and videos from novel viewpoints, including viewpoints that extrapolate far beyond the input images while maintaining 3D consistency. Existing approaches are highly complex, with many separately trained stages and components. We propose a simple alternative: an image-to-image GAN that maps directly from reprojections of incomplete point clouds to full high-resolution RGB-D images. On the Matterport3D and RealEstate10K datasets, our approach significantly outperforms prior work when evaluated by humans, as well as on FID scores. Further, we show that our model is useful for generative data augmentation. A vision-and-language navigation (VLN) agent trained with trajectories spatially-perturbed by our model improves success rate by up to 1.5% over a state of the art baseline on the mature R2R benchmark. Our code will be made available to facilitate generative data augmentation and applications to downstream robotics and embodied AI tasks.

Simple and Effective Synthesis of Indoor 3D Scenes

An agent's ability to distinguish between sensory effects that are self-caused, and those that are not, is instrumental in the achievement of its goals. This ability is thought to be central to a variety of functions in biological organisms, from perceptual stabilisation and accurate motor control, to higher level cognitive functions such as planning, mirroring and the sense of agency. Although many of these functions are well studied in AI, this important distinction is rarely made explicit and the focus tends to be on the associational relationship between action and sensory effect or success. Toward the development of more general agents, we develop a framework that enables agents to disentangle self caused and externally caused sensory effects. Informed by relevant models and experiments in robotics, and in the biological and cognitive sciences, we demonstrate the general applicability of this framework through an extensive experimental evaluation over three different environments.

Disentangling Reafferent Effects by Doing Nothing

Meta-learning owns unique effectiveness and swiftness in tackling emerging tasks with limited data. Its broad applicability is revealed by viewing it as a bi-level optimization problem. The resultant algorithmic viewpoint however, faces scalability issues when the inner-level optimization relies on gradient-based iterations. Implicit differentiation has been considered to alleviate this challenge, but it is restricted to an isotropic Gaussian prior, and only favors deterministic meta-learning approaches. This work markedly mitigates the scalability bottleneck by cross-fertilizing the benefits of implicit differentiation to probabilistic Bayesian meta-learning. The novel implicit Bayesian meta-learning (iBaML) method not only broadens the scope of learnable priors, but also quantifies the associated uncertainty. Furthermore, the ultimate complexity is well controlled regardless of the inner-level optimization trajectory. Analytical error bounds are established to demonstrate the precision and efficiency of the generalized implicit gradient over the explicit one. Extensive numerical tests are also carried out to empirically validate the performance of the proposed method.

Scalable Bayesian Meta-Learning through Generalized Implicit Gradients

Simulations that produce three-dimensional data are ubiquitous in science, ranging from fluid flows to plasma physics. We propose a similarity model based on entropy, which allows for the creation of physically meaningful ground truth distances for the similarity assessment of scalar and vectorial data, produced from transport and motion-based simulations. Utilizing two data acquisition methods derived from this model, we create collections of fields from numerical PDE solvers and existing simulation data repositories. Furthermore, a multiscale CNN architecture that computes a volumetric similarity metric (VolSiM) is proposed. To the best of our knowledge this is the first learning method inherently designed to address the challenges arising for the similarity assessment of high-dimensional simulation data. Additionally, the tradeoff between a large batch size and an accurate correlation computation for correlation-based loss functions is investigated, and the metric's invariance with respect to rotation and scale operations is analyzed. Finally, the robustness and generalization of VolSiM is evaluated on a large range of test data, as well as a particularly challenging turbulence case study, that is close to potential real-world applications.

Learning Similarity Metrics for Volumetric Simulations with Multiscale CNNs

Vehicle ReID has been an active topic in computer vision, with a substantial number of deep neural models proposed as end-to-end solutions. In this paper, we solve the problem from a new perspective and present an interesting variant called human-in-the-loop vehicle ReID to leverage interactive (and possibly wrong) human feedback signal for performance enhancement. Such human-machine cooperation mode is orthogonal to existing ReID models. To avoid incremental training overhead, we propose an Interaction ReID Network (IRIN) that can directly accept the feedback signal as an input and adjust the embedding of query image in an online fashion. IRIN is offline trained by simulating the human interaction process, with multiple optimization strategies to fully exploit the feedback signal. Experimental results show that even by interacting  with flawed feedback generated by non-experts, IRIN still outperforms state-of-the-art ReID models by a considerable margin. If the feedback contains no false positive, IRIN boosts the mAP in Veri776 from 81.6% to 95.2% with only 5 rounds of interaction per query image.

Human-in-the-Loop Vehicle ReID

Predicting personality traits based on online posts has emerged as an important task in many fields such as social network analysis. One of the challenges of this task is assembling information from various posts into an overall profile for each user. While many previous solutions simply concatenate the posts into a long text and then encode the text by sequential or hierarchical models, they introduce unwarranted orders for the posts, which may mislead the models. In this paper, we propose a dynamic deep graph convolutional network (D-DGCN) to overcome the above limitation. Specifically, we design a learn-to-connect approach that adopts a dynamic multi-hop structure instead of a deterministic structure, and combine it with the DGCN module to automatically learn the connections between posts. The modules of post encoder, learn-to-connect, and DGCN are jointly trained in an end-to-end manner. Experimental results on the Kaggle and Pandora datasets show the superior performance of D-DGCN to state-of-the-art baselines. Our code is available at https://github.com/djz233/D-DGCN.

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Conditional Diffusion Based on Discrete Graph Structures for Molecular Graph Generation

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Complexity of Probabilistic Inference in Random Dichotomous Hedonic Games

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